Information card for entry 2007617

Structure parameters

• Formula: C16 H18 Cl O2 P S
• Calculated formula: C16 H18 Cl O2 P S
• SMILES: P(=S)(Cl)(Oc1c(cccc1C)C)Oc1c(cccc1C)C
• Title of publication: Bis(2,6-dimethylphenyl) Chlorothiophosphate
• Authors of publication: Aygün, Muhittin.; Işík, Şamil.; Odabaşoǧlu, Mustafa; Tahir,M.Nawaz; Erdönmez, Ahmet.; Büyükgüngör, Orhan.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1345 - 1347
• a: 18.049 ± 0.001 Å
• b: 8.637 ± 0.001 Å
• c: 13.908 ± 0.001 Å
• α: 90°
• β: 128.25 ± 0.05°
• γ: 90°
• Cell volume: 1702.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.0856
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No